General Information of the Compound
| Compound ID |
CP0519603
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| Compound Name |
5-[5-[3-[(2R,3R)-2-(4-fluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
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| Structure |
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| Formula |
C22H26FN5OS
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| Molecular Weight |
427.549
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| Canonical SMILES |
Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@@H]3c3ccc(F)cc3)C2)n1C
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| InChI |
InChI=1S/C22H26FN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-11-3-9-28-10-8-22(13-28)12-18(22)16-4-6-17(23)7-5-16/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22-/m1/s1
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| InChIKey |
XRDPJIJIWYVCKW-XMSQKQJNSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor